5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile

• ChemBase ID: 102934
• Molecular Formular: C28H40N2O5
• Molecular Mass: 484.6276
• Monoisotopic Mass: 484.29372239
• SMILES: COc1c(OC)cc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1
• Canonical SMILES: COc1ccc(cc1OC)CCN(CCCC(c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C
• InChI: InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3
• InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile
• IUPAC Traditional name: prebet
• Synonyms: D600; Gallopamil; (±)-α-[3-[(2-(3,4-Dimethoxyphenyl)ethyl)methylamino]propyl]-3,4,5-trimethoxy-α-(1-methylethyl)benzeneacetonitrile hydrochloride; METHOXYVERAPAMIL

Database IDs

• CAS Number: 16662-47-8
• PubChem SID: 162090776
• PubChem CID: 1234

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4670047
• LogD (pH = 7.4): 2.6300333
• Log P: 4.8855147
• Molar Refractivity: 139.1111 cm^3
• Polarizability: 54.058174 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02119128

Hydrochloride
Purity: 98%
Phenethylamine derivative that functions as a Ca^2+ channel blocker.